About [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54370018) has the molecular formula C23H29F3N2O6S2
and a molecular weight of 550.62 g/mol. Its IUPAC name is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate |
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| PubChem CID | 54370018 |
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| Molecular Formula | C23H29F3N2O6S2 |
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| Molecular Weight | 550.62 g/mol |
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| Exact Mass | 550.14 |
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| IUPAC Name | [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate |
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| SMILES | CCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C23H29F3N2O6S2/c1-8-9-12-28-22(34-36(32,33)23(24,25)26)20(16(6)27-28)21(29)17-10-11-18(35(7,30)31)19(15(17)5)14(4)13(2)3/h10-11H,8-9,12H2,1-7H3 |
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| InChIKey | USNCIWRFDKMHKM-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 112.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.62 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (CID 54370018) is [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is CCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is USNCIWRFDKMHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O6S2/c1-8-9-12-28-22(34-36(32,33)23(24,25)26)20(16(6)27-28)21(29)17-10-11-18(35(7,30)31)19(15(17)5)14(4)13(2)3/h10-11H,8-9,12H2,1-7H3.
What are the key properties of [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
[1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 550.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).